Ab initio Quantum Monte?Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of  class='aps-inline-formula'><math xmlns:a='http://www.w3.org/1998/Math/MathML' display='inline'><mrow><msub><mrow><mi>Ca</mi></mrow><mrow><mn>

Kateryna Foyevtsova; Jaron T. Krogel; Jeongnim Kim; P. R. C. Kent; Elbio Dagotto; Fernando A. Reboredo

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Ab initio Quantum Monte?Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of class='aps-inline-formula'> ${Ca}_{展开▼机译：从头算起量子自旋超交换的量子蒙特卡洛计算： class =“ aps-inline-formula”> Ca展开▼获取原文免费外文文献都是OA文献，本网站仅为用户提供查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，请知悉并谅解掌桥外文数据库（机构版） >> 开具论文收录证明 >> 文献代查 >> 免费页面导航摘要著录项相似文献相关主题摘要 In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that with continuum quantum Monte?Carlo (QMC) calculations it is possible to obtain the value of the spin superexchange coupling constant of a copper oxide in a quantitatively excellent agreement with experiment. The variational nature of the QMC total energy allows us to identify the best trial wave function out of the available pool of wave functions, which makes the approach essentially free from adjustable parameters and thus truly ab initio. The present results on magnetic interactions suggest that QMC is capable of accurately describing ground-state properties of strongly correlated materials. 展开▼ 机译：考虑到不断的理论努力，目的是对强相关的过渡金属氧化物和相关材料进行精确的微观描述，我们表明，使用连续量子蒙特卡洛（QMC）计算，可以获得自旋超交换耦合常数的值与实验定量一致的氧化铜的制备QMC总能量的变化性质使我们能够从可用的波动函数池中识别出最佳的试验波动函数，这使得该方法基本上没有可调参数，因此从头算起。目前关于磁相互作用的结果表明，QMC能够准确描述强相关材料的基态性质。展开▼ 著录项来源《Physical Review X》 | 2014年第3期 | 共1页作者 Kateryna Foyevtsova; Jaron T. Krogel; Jeongnim Kim; P. R. C. Kent; Elbio Dagotto; Fernando A. Reboredo; 展开▼ 作者单位展开▼ 收录信息原文格式 PDF 正文语种中图分类物理学; 关键词相似文献外文文献中文文献专利 1. B 0 and B s 0 decays into J / ψ f 0 (980) and J / ψ f 0 (500) and the nature of the scalar resonances [J] . W.H. Liang, E. Oset Physics letters
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